(2S)-2-[[(2S)-2-amino-4-(2-methylprop-2-enoylamino)butanoyl]amino]-4-(2-methylprop-2-enoyloxy)butanoic acid

C16H25N3O6 — CID 165386974

IUPAC(2S)-2-[[(2S)-2-amino-4-(2-methylprop-2-enoylamino)butanoyl]amino]-4-(2-methylprop-2-enoyloxy)butanoic acid
SMILESC=C(C)C(=O)NCC[C@H](N)C(=O)N[C@@H](CCOC(=O)C(=C)C)C(=O)O
InChIInChI=1S/C16H25N3O6/c1-9(2)13(20)18-7-5-11(17)14(21)19-12(15(22)23)6-8-25-16(24)10(3)4/h11-12H,1,3,5-8,17H2,2,4H3,(H,18,20)(H,19,21)(H,22,23)/t11-,12-/m0/s1
InChIKeyUMWZJPJNDYEDNP-RYUDHWBXSA-N
MW355.39 g/mol
LogP-0.53
Rot. Bonds11

About (2S)-2-[[(2S)-2-amino-4-(2-methylprop-2-enoylamino)butanoyl]amino]-4-(2-methylprop-2-enoyloxy)butanoic acid

(2S)-2-[[(2S)-2-amino-4-(2-methylprop-2-enoylamino)butanoyl]amino]-4-(2-methylprop-2-enoyloxy)butanoic acid (PubChem CID 165386974) has the molecular formula C16H25N3O6 and a molecular weight of 355.39 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-4-(2-methylprop-2-enoylamino)butanoyl]amino]-4-(2-methylprop-2-enoyloxy)butanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-amino-4-(2-methylprop-2-enoylamino)butanoyl]amino]-4-(2-methylprop-2-enoyloxy)butanoic acid
PubChem CID165386974
Molecular FormulaC16H25N3O6
Molecular Weight355.39 g/mol
Exact Mass355.17
IUPAC Name(2S)-2-[[(2S)-2-amino-4-(2-methylprop-2-enoylamino)butanoyl]amino]-4-(2-methylprop-2-enoyloxy)butanoic acid
SMILESC=C(C)C(=O)NCC[C@H](N)C(=O)N[C@@H](CCOC(=O)C(=C)C)C(=O)O
InChIInChI=1S/C16H25N3O6/c1-9(2)13(20)18-7-5-11(17)14(21)19-12(15(22)23)6-8-25-16(24)10(3)4/h11-12H,1,3,5-8,17H2,2,4H3,(H,18,20)(H,19,21)(H,22,23)/t11-,12-/m0/s1
InChIKeyUMWZJPJNDYEDNP-RYUDHWBXSA-N
XLogP-0.53
TPSA147.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 5-0.53
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-4-(2-methylprop-2-enoylamino)butanoyl]amino]-4-(2-methylprop-2-enoyloxy)butanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-amino-4-(2-methylprop-2-enoylamino)butanoyl]amino]-4-(2-methylprop-2-enoyloxy)butanoic acid (CID 165386974) is (2S)-2-[[(2S)-2-amino-4-(2-methylprop-2-enoylamino)butanoyl]amino]-4-(2-methylprop-2-enoyloxy)butanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-amino-4-(2-methylprop-2-enoylamino)butanoyl]amino]-4-(2-methylprop-2-enoyloxy)butanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-amino-4-(2-methylprop-2-enoylamino)butanoyl]amino]-4-(2-methylprop-2-enoyloxy)butanoic acid is C=C(C)C(=O)NCC[C@H](N)C(=O)N[C@@H](CCOC(=O)C(=C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-amino-4-(2-methylprop-2-enoylamino)butanoyl]amino]-4-(2-methylprop-2-enoyloxy)butanoic acid?
The InChIKey is UMWZJPJNDYEDNP-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H25N3O6/c1-9(2)13(20)18-7-5-11(17)14(21)19-12(15(22)23)6-8-25-16(24)10(3)4/h11-12H,1,3,5-8,17H2,2,4H3,(H,18,20)(H,19,21)(H,22,23)/t11-,12-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-amino-4-(2-methylprop-2-enoylamino)butanoyl]amino]-4-(2-methylprop-2-enoyloxy)butanoic acid?
(2S)-2-[[(2S)-2-amino-4-(2-methylprop-2-enoylamino)butanoyl]amino]-4-(2-methylprop-2-enoyloxy)butanoic acid has a molecular weight of 355.39 g/mol, XLogP of -0.53, 11 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-4-(2-methylprop-2-enoylamino)butanoyl]amino]-4-(2-methylprop-2-enoyloxy)butanoic acid is sourced from PubChem (CID 165386974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).