(2S)-4-amino-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

C18H24N4O6 — CID 101002561

IUPAC(2S)-4-amino-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
SMILESNC(=O)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C18H24N4O6/c19-12(8-10-3-5-11(23)6-4-10)17(26)22-7-1-2-14(22)16(25)21-13(18(27)28)9-15(20)24/h3-6,12-14,23H,1-2,7-9,19H2,(H2,20,24)(H,21,25)(H,27,28)/t12-,13-,14-/m0/s1
InChIKeyPYJKETPLFITNKS-IHRRRGAJSA-N
MW392.41 g/mol
LogP-1.30
Rot. Bonds8

About (2S)-4-amino-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

(2S)-4-amino-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 101002561) has the molecular formula C18H24N4O6 and a molecular weight of 392.41 g/mol. Its IUPAC name is (2S)-4-amino-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
PubChem CID101002561
Molecular FormulaC18H24N4O6
Molecular Weight392.41 g/mol
Exact Mass392.17
IUPAC Name(2S)-4-amino-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
SMILESNC(=O)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C18H24N4O6/c19-12(8-10-3-5-11(23)6-4-10)17(26)22-7-1-2-14(22)16(25)21-13(18(27)28)9-15(20)24/h3-6,12-14,23H,1-2,7-9,19H2,(H2,20,24)(H,21,25)(H,27,28)/t12-,13-,14-/m0/s1
InChIKeyPYJKETPLFITNKS-IHRRRGAJSA-N
XLogP-1.30
TPSA176.05 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 5-1.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-2-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 18223312
4-amino-2-[[2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid
CID 22658023
5-[2-[(3-amino-1-carboxy-3-oxopropyl)carbamoyl]pyrrolidin-1-yl]-4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
CID 19952283
(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 11937738
(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 14681104
4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 22657739
4-amino-2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 19953067
(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2R)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 10391976
(2S)-1-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 94480252
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 71575982
2-[[2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoic acid
CID 22658025
2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 22653972

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-amino-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (CID 101002561) is (2S)-4-amino-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-amino-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-amino-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is NC(=O)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2S)-4-amino-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The InChIKey is PYJKETPLFITNKS-IHRRRGAJSA-N. The full InChI is InChI=1S/C18H24N4O6/c19-12(8-10-3-5-11(23)6-4-10)17(26)22-7-1-2-14(22)16(25)21-13(18(27)28)9-15(20)24/h3-6,12-14,23H,1-2,7-9,19H2,(H2,20,24)(H,21,25)(H,27,28)/t12-,13-,14-/m0/s1.
What are the key properties of (2S)-4-amino-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
(2S)-4-amino-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 392.41 g/mol, XLogP of -1.30, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 101002561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).