(2S)-2-[[(2S)-2-amino-3-(2-methylprop-2-enoylamino)propanoyl]amino]-3-(2-methylprop-2-enoylamino)propanoic acid

C14H22N4O5 — CID 165386930

IUPAC(2S)-2-[[(2S)-2-amino-3-(2-methylprop-2-enoylamino)propanoyl]amino]-3-(2-methylprop-2-enoylamino)propanoic acid
SMILESC=C(C)C(=O)NC[C@H](NC(=O)[C@@H](N)CNC(=O)C(=C)C)C(=O)O
InChIInChI=1S/C14H22N4O5/c1-7(2)11(19)16-5-9(15)13(21)18-10(14(22)23)6-17-12(20)8(3)4/h9-10H,1,3,5-6,15H2,2,4H3,(H,16,19)(H,17,20)(H,18,21)(H,22,23)/t9-,10-/m0/s1
InChIKeyDPYUBGCOKKUTTQ-UWVGGRQHSA-N
MW326.35 g/mol
LogP-1.73
Rot. Bonds9

About (2S)-2-[[(2S)-2-amino-3-(2-methylprop-2-enoylamino)propanoyl]amino]-3-(2-methylprop-2-enoylamino)propanoic acid

(2S)-2-[[(2S)-2-amino-3-(2-methylprop-2-enoylamino)propanoyl]amino]-3-(2-methylprop-2-enoylamino)propanoic acid (PubChem CID 165386930) has the molecular formula C14H22N4O5 and a molecular weight of 326.35 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-3-(2-methylprop-2-enoylamino)propanoyl]amino]-3-(2-methylprop-2-enoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-amino-3-(2-methylprop-2-enoylamino)propanoyl]amino]-3-(2-methylprop-2-enoylamino)propanoic acid
PubChem CID165386930
Molecular FormulaC14H22N4O5
Molecular Weight326.35 g/mol
Exact Mass326.16
IUPAC Name(2S)-2-[[(2S)-2-amino-3-(2-methylprop-2-enoylamino)propanoyl]amino]-3-(2-methylprop-2-enoylamino)propanoic acid
SMILESC=C(C)C(=O)NC[C@H](NC(=O)[C@@H](N)CNC(=O)C(=C)C)C(=O)O
InChIInChI=1S/C14H22N4O5/c1-7(2)11(19)16-5-9(15)13(21)18-10(14(22)23)6-17-12(20)8(3)4/h9-10H,1,3,5-6,15H2,2,4H3,(H,16,19)(H,17,20)(H,18,21)(H,22,23)/t9-,10-/m0/s1
InChIKeyDPYUBGCOKKUTTQ-UWVGGRQHSA-N
XLogP-1.73
TPSA150.62 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 5-1.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-3-(2-methylprop-2-enoylamino)propanoyl]amino]-3-(2-methylprop-2-enoylamino)propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-amino-3-(2-methylprop-2-enoylamino)propanoyl]amino]-3-(2-methylprop-2-enoylamino)propanoic acid (CID 165386930) is (2S)-2-[[(2S)-2-amino-3-(2-methylprop-2-enoylamino)propanoyl]amino]-3-(2-methylprop-2-enoylamino)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-amino-3-(2-methylprop-2-enoylamino)propanoyl]amino]-3-(2-methylprop-2-enoylamino)propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-amino-3-(2-methylprop-2-enoylamino)propanoyl]amino]-3-(2-methylprop-2-enoylamino)propanoic acid is C=C(C)C(=O)NC[C@H](NC(=O)[C@@H](N)CNC(=O)C(=C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-amino-3-(2-methylprop-2-enoylamino)propanoyl]amino]-3-(2-methylprop-2-enoylamino)propanoic acid?
The InChIKey is DPYUBGCOKKUTTQ-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H22N4O5/c1-7(2)11(19)16-5-9(15)13(21)18-10(14(22)23)6-17-12(20)8(3)4/h9-10H,1,3,5-6,15H2,2,4H3,(H,16,19)(H,17,20)(H,18,21)(H,22,23)/t9-,10-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-amino-3-(2-methylprop-2-enoylamino)propanoyl]amino]-3-(2-methylprop-2-enoylamino)propanoic acid?
(2S)-2-[[(2S)-2-amino-3-(2-methylprop-2-enoylamino)propanoyl]amino]-3-(2-methylprop-2-enoylamino)propanoic acid has a molecular weight of 326.35 g/mol, XLogP of -1.73, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-amino-3-(2-methylprop-2-enoylamino)propanoyl]amino]-3-(2-methylprop-2-enoylamino)propanoic acid is sourced from PubChem (CID 165386930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).