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

C14H21N3O6 — CID 165386915

IUPAC(2S)-2-[[(2S)-2-amino-3-(2-methylprop-2-enoylamino)propanoyl]amino]-3-(2-methylprop-2-enoyloxy)propanoic acid
SMILESC=C(C)C(=O)NC[C@H](N)C(=O)N[C@@H](COC(=O)C(=C)C)C(=O)O
InChIInChI=1S/C14H21N3O6/c1-7(2)11(18)16-5-9(15)12(19)17-10(13(20)21)6-23-14(22)8(3)4/h9-10H,1,3,5-6,15H2,2,4H3,(H,16,18)(H,17,19)(H,20,21)/t9-,10-/m0/s1
InChIKeyBBGFJRAJTLEJNT-UWVGGRQHSA-N
MW327.34 g/mol
LogP-1.31
Rot. Bonds9

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

(2S)-2-[[(2S)-2-amino-3-(2-methylprop-2-enoylamino)propanoyl]amino]-3-(2-methylprop-2-enoyloxy)propanoic acid (PubChem CID 165386915) has the molecular formula C14H21N3O6 and a molecular weight of 327.34 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-3-(2-methylprop-2-enoylamino)propanoyl]amino]-3-(2-methylprop-2-enoyloxy)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-amino-3-(2-methylprop-2-enoylamino)propanoyl]amino]-3-(2-methylprop-2-enoyloxy)propanoic acid
PubChem CID165386915
Molecular FormulaC14H21N3O6
Molecular Weight327.34 g/mol
Exact Mass327.14
IUPAC Name(2S)-2-[[(2S)-2-amino-3-(2-methylprop-2-enoylamino)propanoyl]amino]-3-(2-methylprop-2-enoyloxy)propanoic acid
SMILESC=C(C)C(=O)NC[C@H](N)C(=O)N[C@@H](COC(=O)C(=C)C)C(=O)O
InChIInChI=1S/C14H21N3O6/c1-7(2)11(18)16-5-9(15)12(19)17-10(13(20)21)6-23-14(22)8(3)4/h9-10H,1,3,5-6,15H2,2,4H3,(H,16,18)(H,17,19)(H,20,21)/t9-,10-/m0/s1
InChIKeyBBGFJRAJTLEJNT-UWVGGRQHSA-N
XLogP-1.31
TPSA147.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 5-1.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-enoyloxy)propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-amino-3-(2-methylprop-2-enoylamino)propanoyl]amino]-3-(2-methylprop-2-enoyloxy)propanoic acid (CID 165386915) is (2S)-2-[[(2S)-2-amino-3-(2-methylprop-2-enoylamino)propanoyl]amino]-3-(2-methylprop-2-enoyloxy)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-amino-3-(2-methylprop-2-enoylamino)propanoyl]amino]-3-(2-methylprop-2-enoyloxy)propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-amino-3-(2-methylprop-2-enoylamino)propanoyl]amino]-3-(2-methylprop-2-enoyloxy)propanoic acid is C=C(C)C(=O)NC[C@H](N)C(=O)N[C@@H](COC(=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-enoyloxy)propanoic acid?
The InChIKey is BBGFJRAJTLEJNT-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H21N3O6/c1-7(2)11(18)16-5-9(15)12(19)17-10(13(20)21)6-23-14(22)8(3)4/h9-10H,1,3,5-6,15H2,2,4H3,(H,16,18)(H,17,19)(H,20,21)/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-enoyloxy)propanoic acid?
(2S)-2-[[(2S)-2-amino-3-(2-methylprop-2-enoylamino)propanoyl]amino]-3-(2-methylprop-2-enoyloxy)propanoic acid has a molecular weight of 327.34 g/mol, XLogP of -1.31, 9 rotatable bonds, 4 hydrogen bond donors, and 6 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-enoyloxy)propanoic acid is sourced from PubChem (CID 165386915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).