(2S)-2-amino-5-[[(2S)-1-[[hydroxy(pentyl)phosphoryl]methylamino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

C17H34N3O6P — CID 11502378

IUPAC(2S)-2-amino-5-[[(2S)-1-[[hydroxy(pentyl)phosphoryl]methylamino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
SMILESCCCCCP(=O)(O)CNC(=O)[C@H](CC(C)C)NC(=O)CC[C@H](N)C(=O)O
InChIInChI=1S/C17H34N3O6P/c1-4-5-6-9-27(25,26)11-19-16(22)14(10-12(2)3)20-15(21)8-7-13(18)17(23)24/h12-14H,4-11,18H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)(H,25,26)/t13-,14-/m0/s1
InChIKeySEZIMHHYQYKNFZ-KBPBESRZSA-N
MW407.45 g/mol
LogP1.24
Rot. Bonds14

About (2S)-2-amino-5-[[(2S)-1-[[hydroxy(pentyl)phosphoryl]methylamino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

(2S)-2-amino-5-[[(2S)-1-[[hydroxy(pentyl)phosphoryl]methylamino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 11502378) has the molecular formula C17H34N3O6P and a molecular weight of 407.45 g/mol. Its IUPAC name is (2S)-2-amino-5-[[(2S)-1-[[hydroxy(pentyl)phosphoryl]methylamino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-[[(2S)-1-[[hydroxy(pentyl)phosphoryl]methylamino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
PubChem CID11502378
Molecular FormulaC17H34N3O6P
Molecular Weight407.45 g/mol
Exact Mass407.22
IUPAC Name(2S)-2-amino-5-[[(2S)-1-[[hydroxy(pentyl)phosphoryl]methylamino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
SMILESCCCCCP(=O)(O)CNC(=O)[C@H](CC(C)C)NC(=O)CC[C@H](N)C(=O)O
InChIInChI=1S/C17H34N3O6P/c1-4-5-6-9-27(25,26)11-19-16(22)14(10-12(2)3)20-15(21)8-7-13(18)17(23)24/h12-14H,4-11,18H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)(H,25,26)/t13-,14-/m0/s1
InChIKeySEZIMHHYQYKNFZ-KBPBESRZSA-N
XLogP1.24
TPSA158.82 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 51.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-5-[[(2S)-1-[[hexyl(hydroxy)phosphoryl]methylamino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 11690322
(2S)-2-amino-5-[[(2S)-1-[[ethyl(hydroxy)phosphoryl]methylamino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 11717560
2-amino-5-[[1-[(2-methoxy-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 142329693
N-[(2S)-1-(butylamino)-4-methyl-1-oxopentan-2-yl]dodecanamide
CID 101082096
(2S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-4-methylpentanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid
CID 87663498
N-[(2S)-4-methyl-1-(octylamino)-1-oxopentan-2-yl]octadecanamide
CID 135364151
N-[1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]docosanamide
CID 135364067
N-[(2S)-1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]hexadecanamide
CID 135364086
N-[1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]hexadecanamide
CID 135364087
2-[[(2S)-4-methyl-2-(undecanoylamino)pentanoyl]amino]acetic acid
CID 101117017
2-amino-5-[[(1S)-1-carboxybutyl]amino]-5-oxopentanoic acid
CID 89120164
11-[[2-(dodecanoylamino)-4-methylpentanoyl]amino]undecanoic acid
CID 72758700

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[[(2S)-1-[[hydroxy(pentyl)phosphoryl]methylamino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-amino-5-[[(2S)-1-[[hydroxy(pentyl)phosphoryl]methylamino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (CID 11502378) is (2S)-2-amino-5-[[(2S)-1-[[hydroxy(pentyl)phosphoryl]methylamino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-[[(2S)-1-[[hydroxy(pentyl)phosphoryl]methylamino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-amino-5-[[(2S)-1-[[hydroxy(pentyl)phosphoryl]methylamino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is CCCCCP(=O)(O)CNC(=O)[C@H](CC(C)C)NC(=O)CC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-[[(2S)-1-[[hydroxy(pentyl)phosphoryl]methylamino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is SEZIMHHYQYKNFZ-KBPBESRZSA-N. The full InChI is InChI=1S/C17H34N3O6P/c1-4-5-6-9-27(25,26)11-19-16(22)14(10-12(2)3)20-15(21)8-7-13(18)17(23)24/h12-14H,4-11,18H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)(H,25,26)/t13-,14-/m0/s1.
What are the key properties of (2S)-2-amino-5-[[(2S)-1-[[hydroxy(pentyl)phosphoryl]methylamino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?
(2S)-2-amino-5-[[(2S)-1-[[hydroxy(pentyl)phosphoryl]methylamino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 407.45 g/mol, XLogP of 1.24, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[[(2S)-1-[[hydroxy(pentyl)phosphoryl]methylamino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 11502378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).