(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoic acid

C17H32N4O5 — CID 42633396

IUPAC(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](C)N)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C17H32N4O5/c1-6-10(4)14(21-15(23)11(5)18)16(24)19-8-13(22)20-12(17(25)26)7-9(2)3/h9-12,14H,6-8,18H2,1-5H3,(H,19,24)(H,20,22)(H,21,23)(H,25,26)/t10-,11-,12-,14-/m0/s1
InChIKeyDTAJJFKPQYUUDO-MNXVOIDGSA-N
MW372.47 g/mol
LogP-0.40
Rot. Bonds11

About (2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoic acid

(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoic acid (PubChem CID 42633396) has the molecular formula C17H32N4O5 and a molecular weight of 372.47 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoic acid
PubChem CID42633396
Molecular FormulaC17H32N4O5
Molecular Weight372.47 g/mol
Exact Mass372.24
IUPAC Name(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](C)N)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C17H32N4O5/c1-6-10(4)14(21-15(23)11(5)18)16(24)19-8-13(22)20-12(17(25)26)7-9(2)3/h9-12,14H,6-8,18H2,1-5H3,(H,19,24)(H,20,22)(H,21,23)(H,25,26)/t10-,11-,12-,14-/m0/s1
InChIKeyDTAJJFKPQYUUDO-MNXVOIDGSA-N
XLogP-0.40
TPSA150.62 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 5-0.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 18240273
(2S)-2-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 145456149
2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 18236306
(2S)-2-[[(2S)-2-[[2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 175738098
2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid
CID 18236483
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid
CID 18294415
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]propanoic acid
CID 22706159
(2S,3S)-N-[(2S,3R)-1-[[2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]-3-methyl-2-(propanoylamino)pentanamide
CID 129449877
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid
CID 18235666
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
CID 18235436
(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
CID 71472030
(2S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]propanoic acid
CID 101128246

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoic acid (CID 42633396) is (2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](C)N)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoic acid?
The InChIKey is DTAJJFKPQYUUDO-MNXVOIDGSA-N. The full InChI is InChI=1S/C17H32N4O5/c1-6-10(4)14(21-15(23)11(5)18)16(24)19-8-13(22)20-12(17(25)26)7-9(2)3/h9-12,14H,6-8,18H2,1-5H3,(H,19,24)(H,20,22)(H,21,23)(H,25,26)/t10-,11-,12-,14-/m0/s1.
What are the key properties of (2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoic acid?
(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoic acid has a molecular weight of 372.47 g/mol, XLogP of -0.40, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 42633396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).