(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]propanoic acid

C14H22N4O7 — CID 14878419

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]propanoic acid
SMILESCOC(=O)/C=C/C(=O)NC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C14H22N4O7/c1-7(15)12(21)18-9(13(22)17-8(2)14(23)24)6-16-10(19)4-5-11(20)25-3/h4-5,7-9H,6,15H2,1-3H3,(H,16,19)(H,17,22)(H,18,21)(H,23,24)/b5-4+/t7-,8-,9-/m0/s1
InChIKeyJXVYCHVTBDTJEL-NNOMOCGJSA-N
MW358.35 g/mol
LogP-2.75
Rot. Bonds9

About (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]propanoic acid (PubChem CID 14878419) has the molecular formula C14H22N4O7 and a molecular weight of 358.35 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]propanoic acid
PubChem CID14878419
Molecular FormulaC14H22N4O7
Molecular Weight358.35 g/mol
Exact Mass358.15
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]propanoic acid
SMILESCOC(=O)/C=C/C(=O)NC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C14H22N4O7/c1-7(15)12(21)18-9(13(22)17-8(2)14(23)24)6-16-10(19)4-5-11(20)25-3/h4-5,7-9H,6,15H2,1-3H3,(H,16,19)(H,17,22)(H,18,21)(H,23,24)/b5-4+/t7-,8-,9-/m0/s1
InChIKeyJXVYCHVTBDTJEL-NNOMOCGJSA-N
XLogP-2.75
TPSA176.92 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 5-2.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]propanoic acid with MolForge

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Related Compounds

Antibiotic A 19009
CID 6439822
1-Methyl (2E)-4-(((2S)-2-amino-2-carboxyethyl)amino)-4-oxo-2-butenoate
CID 6438678
dapdiamide A
CID 45380223
2-[[2-amino-3-[[(E)-4-methoxy-4-oxo-but-2-enoyl]amino]propanoyl]amino]-3-[[(E)-4-methoxy-4-oxo-but-2-enoyl]amino]propanoic acid
CID 6479305
(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid
CID 44292602
Dapdiamide D
CID 45379390
N3-(4-methoxyfumaroyl)-L-2,3-diaminopropanoic acid
CID 25245025
2-amino-3-[[(E)-4-ethoxy-4-oxobut-2-enoyl]amino]propanoic acid
CID 5882536
3-[3-(Methoxycarbonyl)prop-2-enoylamino]-2-(2-aminoacetylamino)propanoic acid
CID 6475735
3-[3-(Methoxycarbonyl)prop-2-enoylamino]-2-((2S)-2-aminopropanoylamino)propanoic acid
CID 6475736
3-[3-(Methoxycarbonyl)prop-2-enoylamino]-2-((2S)-2-amino-3-methylbutanoylamino)propanoic acid
CID 6475737
3-[3-(Methoxycarbonyl)prop-2-enoylamino]-2-((2S)-2-amino-4-methylpentanoylamino)propanoic acid
CID 6475738

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]propanoic acid (CID 14878419) is (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]propanoic acid is COC(=O)/C=C/C(=O)NC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]propanoic acid?
The InChIKey is JXVYCHVTBDTJEL-NNOMOCGJSA-N. The full InChI is InChI=1S/C14H22N4O7/c1-7(15)12(21)18-9(13(22)17-8(2)14(23)24)6-16-10(19)4-5-11(20)25-3/h4-5,7-9H,6,15H2,1-3H3,(H,16,19)(H,17,22)(H,18,21)(H,23,24)/b5-4+/t7-,8-,9-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]propanoic acid?
(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]propanoic acid has a molecular weight of 358.35 g/mol, XLogP of -2.75, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]propanoic acid is sourced from PubChem (CID 14878419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).