(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid

C16H21N5O8 — CID 130454122

IUPAC(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
SMILESC[C@H](NC(=O)CN1C(=O)C=CC1=O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C16H21N5O8/c1-7(18-11(23)6-21-12(24)3-4-13(21)25)14(26)19-8(2)15(27)20-9(16(28)29)5-10(17)22/h3-4,7-9H,5-6H2,1-2H3,(H2,17,22)(H,18,23)(H,19,26)(H,20,27)(H,28,29)/t7-,8+,9-/m0/s1
InChIKeyBSMJFOIQKIMJOJ-YIZRAAEISA-N
MW411.37 g/mol
LogP-3.63
Rot. Bonds10

About (2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid

(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid (PubChem CID 130454122) has the molecular formula C16H21N5O8 and a molecular weight of 411.37 g/mol. Its IUPAC name is (2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
PubChem CID130454122
Molecular FormulaC16H21N5O8
Molecular Weight411.37 g/mol
Exact Mass411.14
IUPAC Name(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
SMILESC[C@H](NC(=O)CN1C(=O)C=CC1=O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C16H21N5O8/c1-7(18-11(23)6-21-12(24)3-4-13(21)25)14(26)19-8(2)15(27)20-9(16(28)29)5-10(17)22/h3-4,7-9H,5-6H2,1-2H3,(H2,17,22)(H,18,23)(H,19,26)(H,20,27)(H,28,29)/t7-,8+,9-/m0/s1
InChIKeyBSMJFOIQKIMJOJ-YIZRAAEISA-N
XLogP-3.63
TPSA205.07 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.37
LogP ≤ 5-3.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

2-[4,7,10-Tris(carboxymethyl)-6-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 14741041
(2S)-4-amino-2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-4-oxobutanoic acid
CID 28174957
2-[4,10-Bis(carboxymethyl)-7-[1-[[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 57610866
3-[[2-[[2-[[2-[4-(2,5-Dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid
CID 57945515
(2S)-4-amino-2-(but-2-enoylamino)-4-oxobutanoic acid
CID 78950244
4-Amino-2-(2,5-dioxopyrrol-1-yl)-4-oxobutanoic acid
CID 82673595
2-[[5-(Carboxymethylamino)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-5-oxopentanoyl]amino]acetic acid
CID 117672920
2-[2-[2-[4-(2,5-Dioxopyrrol-1-yl)butanoylamino]propanoylamino]propanoylamino]propanoic acid
CID 118586127
4-[[1,3-Bis(2,5-dioxopyrrol-1-yl)-2-[(2,5-dioxopyrrol-1-yl)methyl]propan-2-yl]amino]-4-oxobutanoic acid
CID 124115510
(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 124158624
4-[[2-[[2-[[(1S)-2-[(2-amino-2-hydroxyethyl)amino]-1-iodo-2-oxoethyl]amino]-2-hydroxyethyl]amino]-2-oxoethyl]amino]-3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-oxobutanoic acid
CID 126589473
(3S)-4-[[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxobutanoic acid
CID 126589632

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid (CID 130454122) is (2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid is C[C@H](NC(=O)CN1C(=O)C=CC1=O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)O.
What is the InChIKey of (2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid?
The InChIKey is BSMJFOIQKIMJOJ-YIZRAAEISA-N. The full InChI is InChI=1S/C16H21N5O8/c1-7(18-11(23)6-21-12(24)3-4-13(21)25)14(26)19-8(2)15(27)20-9(16(28)29)5-10(17)22/h3-4,7-9H,5-6H2,1-2H3,(H2,17,22)(H,18,23)(H,19,26)(H,20,27)(H,28,29)/t7-,8+,9-/m0/s1.
What are the key properties of (2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid?
(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid has a molecular weight of 411.37 g/mol, XLogP of -3.63, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 130454122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).