(3S)-3-amino-4-[2-[2-[[(Z)-3-methylpent-2-enyl]amino]ethylamino]ethylamino]-4-oxobutanoic acid

C14H28N4O3 — CID 87214975

IUPAC(3S)-3-amino-4-[2-[2-[[(Z)-3-methylpent-2-enyl]amino]ethylamino]ethylamino]-4-oxobutanoic acid
SMILESCC/C(C)=C\CNCCNCCNC(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C14H28N4O3/c1-3-11(2)4-5-16-6-7-17-8-9-18-14(21)12(15)10-13(19)20/h4,12,16-17H,3,5-10,15H2,1-2H3,(H,18,21)(H,19,20)/b11-4-/t12-/m0/s1
InChIKeyPVFQDVRGCYLZDP-MCWZUMHDSA-N
MW300.40 g/mol
LogP-0.56
Rot. Bonds12

About (3S)-3-amino-4-[2-[2-[[(Z)-3-methylpent-2-enyl]amino]ethylamino]ethylamino]-4-oxobutanoic acid

(3S)-3-amino-4-[2-[2-[[(Z)-3-methylpent-2-enyl]amino]ethylamino]ethylamino]-4-oxobutanoic acid (PubChem CID 87214975) has the molecular formula C14H28N4O3 and a molecular weight of 300.40 g/mol. Its IUPAC name is (3S)-3-amino-4-[2-[2-[[(Z)-3-methylpent-2-enyl]amino]ethylamino]ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[2-[2-[[(Z)-3-methylpent-2-enyl]amino]ethylamino]ethylamino]-4-oxobutanoic acid
PubChem CID87214975
Molecular FormulaC14H28N4O3
Molecular Weight300.40 g/mol
Exact Mass300.22
IUPAC Name(3S)-3-amino-4-[2-[2-[[(Z)-3-methylpent-2-enyl]amino]ethylamino]ethylamino]-4-oxobutanoic acid
SMILESCC/C(C)=C\CNCCNCCNC(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C14H28N4O3/c1-3-11(2)4-5-16-6-7-17-8-9-18-14(21)12(15)10-13(19)20/h4,12,16-17H,3,5-10,15H2,1-2H3,(H,18,21)(H,19,20)/b11-4-/t12-/m0/s1
InChIKeyPVFQDVRGCYLZDP-MCWZUMHDSA-N
XLogP-0.56
TPSA116.48 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 5-0.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[2-[2-[[(Z)-3-methylpent-2-enyl]amino]ethylamino]ethylamino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[2-[2-[[(Z)-3-methylpent-2-enyl]amino]ethylamino]ethylamino]-4-oxobutanoic acid (CID 87214975) is (3S)-3-amino-4-[2-[2-[[(Z)-3-methylpent-2-enyl]amino]ethylamino]ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[2-[2-[[(Z)-3-methylpent-2-enyl]amino]ethylamino]ethylamino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[2-[2-[[(Z)-3-methylpent-2-enyl]amino]ethylamino]ethylamino]-4-oxobutanoic acid is CC/C(C)=C\CNCCNCCNC(=O)[C@@H](N)CC(=O)O.
What is the InChIKey of (3S)-3-amino-4-[2-[2-[[(Z)-3-methylpent-2-enyl]amino]ethylamino]ethylamino]-4-oxobutanoic acid?
The InChIKey is PVFQDVRGCYLZDP-MCWZUMHDSA-N. The full InChI is InChI=1S/C14H28N4O3/c1-3-11(2)4-5-16-6-7-17-8-9-18-14(21)12(15)10-13(19)20/h4,12,16-17H,3,5-10,15H2,1-2H3,(H,18,21)(H,19,20)/b11-4-/t12-/m0/s1.
What are the key properties of (3S)-3-amino-4-[2-[2-[[(Z)-3-methylpent-2-enyl]amino]ethylamino]ethylamino]-4-oxobutanoic acid?
(3S)-3-amino-4-[2-[2-[[(Z)-3-methylpent-2-enyl]amino]ethylamino]ethylamino]-4-oxobutanoic acid has a molecular weight of 300.40 g/mol, XLogP of -0.56, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[2-[2-[[(Z)-3-methylpent-2-enyl]amino]ethylamino]ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 87214975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).