(2S)-6-amino-2-[[(2S)-4-methyl-2-[[(1S)-1-phosphonopropyl]amino]pentanoyl]amino]hexanoic acid

C15H32N3O6P — CID 57285138

IUPAC(2S)-6-amino-2-[[(2S)-4-methyl-2-[[(1S)-1-phosphonopropyl]amino]pentanoyl]amino]hexanoic acid
SMILESCC[C@@H](N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O)P(=O)(O)O
InChIInChI=1S/C15H32N3O6P/c1-4-13(25(22,23)24)17-12(9-10(2)3)14(19)18-11(15(20)21)7-5-6-8-16/h10-13,17H,4-9,16H2,1-3H3,(H,18,19)(H,20,21)(H2,22,23,24)/t11-,12-,13-/m0/s1
InChIKeyHUIGHHKGEQLZAX-AVGNSLFASA-N
MW381.41 g/mol
LogP0.60
Rot. Bonds13

About (2S)-6-amino-2-[[(2S)-4-methyl-2-[[(1S)-1-phosphonopropyl]amino]pentanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S)-4-methyl-2-[[(1S)-1-phosphonopropyl]amino]pentanoyl]amino]hexanoic acid (PubChem CID 57285138) has the molecular formula C15H32N3O6P and a molecular weight of 381.41 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-4-methyl-2-[[(1S)-1-phosphonopropyl]amino]pentanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(2S)-4-methyl-2-[[(1S)-1-phosphonopropyl]amino]pentanoyl]amino]hexanoic acid
PubChem CID57285138
Molecular FormulaC15H32N3O6P
Molecular Weight381.41 g/mol
Exact Mass381.20
IUPAC Name(2S)-6-amino-2-[[(2S)-4-methyl-2-[[(1S)-1-phosphonopropyl]amino]pentanoyl]amino]hexanoic acid
SMILESCC[C@@H](N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O)P(=O)(O)O
InChIInChI=1S/C15H32N3O6P/c1-4-13(25(22,23)24)17-12(9-10(2)3)14(19)18-11(15(20)21)7-5-6-8-16/h10-13,17H,4-9,16H2,1-3H3,(H,18,19)(H,20,21)(H2,22,23,24)/t11-,12-,13-/m0/s1
InChIKeyHUIGHHKGEQLZAX-AVGNSLFASA-N
XLogP0.60
TPSA161.98 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.41
LogP ≤ 50.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-6-amino-2-[[(2S)-4-methyl-2-[[(1S)-1-phosphonopropyl]amino]pentanoyl]amino]hexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-aminohexanoic acid
CID 134687092
6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
CID 18306476
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
CID 54575440
2-[[6-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid
CID 18236775
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoic acid
CID 102418288
6-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid
CID 18295711
(2S)-6-amino-2-[[(2S)-6-amino-2-methylhexanoyl]amino]hexanoic acid
CID 118056357
6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid
CID 18306457
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 44817101
6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
CID 18300545
6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid
CID 18306575
6-amino-2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]hexanoic acid
CID 22706427

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-4-methyl-2-[[(1S)-1-phosphonopropyl]amino]pentanoyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[(2S)-4-methyl-2-[[(1S)-1-phosphonopropyl]amino]pentanoyl]amino]hexanoic acid (CID 57285138) is (2S)-6-amino-2-[[(2S)-4-methyl-2-[[(1S)-1-phosphonopropyl]amino]pentanoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[(2S)-4-methyl-2-[[(1S)-1-phosphonopropyl]amino]pentanoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[(2S)-4-methyl-2-[[(1S)-1-phosphonopropyl]amino]pentanoyl]amino]hexanoic acid is CC[C@@H](N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O)P(=O)(O)O.
What is the InChIKey of (2S)-6-amino-2-[[(2S)-4-methyl-2-[[(1S)-1-phosphonopropyl]amino]pentanoyl]amino]hexanoic acid?
The InChIKey is HUIGHHKGEQLZAX-AVGNSLFASA-N. The full InChI is InChI=1S/C15H32N3O6P/c1-4-13(25(22,23)24)17-12(9-10(2)3)14(19)18-11(15(20)21)7-5-6-8-16/h10-13,17H,4-9,16H2,1-3H3,(H,18,19)(H,20,21)(H2,22,23,24)/t11-,12-,13-/m0/s1.
What are the key properties of (2S)-6-amino-2-[[(2S)-4-methyl-2-[[(1S)-1-phosphonopropyl]amino]pentanoyl]amino]hexanoic acid?
(2S)-6-amino-2-[[(2S)-4-methyl-2-[[(1S)-1-phosphonopropyl]amino]pentanoyl]amino]hexanoic acid has a molecular weight of 381.41 g/mol, XLogP of 0.60, 13 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(2S)-4-methyl-2-[[(1S)-1-phosphonopropyl]amino]pentanoyl]amino]hexanoic acid is sourced from PubChem (CID 57285138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).