(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid

C18H32N4O7 — CID 175902548

IUPAC(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid
SMILESCC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C18H32N4O7/c1-8(2)13(16(26)21-14(10(4)24)18(28)29)20-15(25)11-6-5-7-22(11)17(27)12(19)9(3)23/h8-14,23-24H,5-7,19H2,1-4H3,(H,20,25)(H,21,26)(H,28,29)/t9-,10-,11+,12+,13+,14+/m1/s1
InChIKeyDALYGZDYFADJTO-BSOLPCOYSA-N
MW416.48 g/mol
LogP-2.22
Rot. Bonds9

About (2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid

(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 175902548) has the molecular formula C18H32N4O7 and a molecular weight of 416.48 g/mol. Its IUPAC name is (2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid
PubChem CID175902548
Molecular FormulaC18H32N4O7
Molecular Weight416.48 g/mol
Exact Mass416.23
IUPAC Name(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid
SMILESCC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C18H32N4O7/c1-8(2)13(16(26)21-14(10(4)24)18(28)29)20-15(25)11-6-5-7-22(11)17(27)12(19)9(3)23/h8-14,23-24H,5-7,19H2,1-4H3,(H,20,25)(H,21,26)(H,28,29)/t9-,10-,11+,12+,13+,14+/m1/s1
InChIKeyDALYGZDYFADJTO-BSOLPCOYSA-N
XLogP-2.22
TPSA182.29 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.48
LogP ≤ 5-2.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 18751083
2-[[1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid
CID 18232494
2-[[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
CID 18751013
2-[[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid
CID 18751000
2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid
CID 18745392
2-[[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid
CID 18750782
2-[[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid
CID 18751019
(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 53327129
2-[[1-[2-(2-aminopropanoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid
CID 18232874
2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid
CID 18751380
(2S)-1-[1-[(2S)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]-N-(1-amino-3-hydroxy-1-oxobutan-2-yl)pyrrolidine-2-carboxamide
CID 134692366
1-[1-[(3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
CID 71036515

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid (CID 175902548) is (2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid is CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@H](C(=O)O)[C@@H](C)O.
What is the InChIKey of (2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid?
The InChIKey is DALYGZDYFADJTO-BSOLPCOYSA-N. The full InChI is InChI=1S/C18H32N4O7/c1-8(2)13(16(26)21-14(10(4)24)18(28)29)20-15(25)11-6-5-7-22(11)17(27)12(19)9(3)23/h8-14,23-24H,5-7,19H2,1-4H3,(H,20,25)(H,21,26)(H,28,29)/t9-,10-,11+,12+,13+,14+/m1/s1.
What are the key properties of (2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid?
(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 416.48 g/mol, XLogP of -2.22, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 175902548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).