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

C18H36N3O6P — CID 11690322

IUPAC(2S)-2-amino-5-[[(2S)-1-[[hexyl(hydroxy)phosphoryl]methylamino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
SMILESCCCCCCP(=O)(O)CNC(=O)[C@H](CC(C)C)NC(=O)CC[C@H](N)C(=O)O
InChIInChI=1S/C18H36N3O6P/c1-4-5-6-7-10-28(26,27)12-20-17(23)15(11-13(2)3)21-16(22)9-8-14(19)18(24)25/h13-15H,4-12,19H2,1-3H3,(H,20,23)(H,21,22)(H,24,25)(H,26,27)/t14-,15-/m0/s1
InChIKeyOZCMDPPWKRXLJQ-GJZGRUSLSA-N
MW421.48 g/mol
LogP1.63
Rot. Bonds15

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

(2S)-2-amino-5-[[(2S)-1-[[hexyl(hydroxy)phosphoryl]methylamino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 11690322) has the molecular formula C18H36N3O6P and a molecular weight of 421.48 g/mol. Its IUPAC name is (2S)-2-amino-5-[[(2S)-1-[[hexyl(hydroxy)phosphoryl]methylamino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-[[(2S)-1-[[hexyl(hydroxy)phosphoryl]methylamino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
PubChem CID11690322
Molecular FormulaC18H36N3O6P
Molecular Weight421.48 g/mol
Exact Mass421.23
IUPAC Name(2S)-2-amino-5-[[(2S)-1-[[hexyl(hydroxy)phosphoryl]methylamino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
SMILESCCCCCCP(=O)(O)CNC(=O)[C@H](CC(C)C)NC(=O)CC[C@H](N)C(=O)O
InChIInChI=1S/C18H36N3O6P/c1-4-5-6-7-10-28(26,27)12-20-17(23)15(11-13(2)3)21-16(22)9-8-14(19)18(24)25/h13-15H,4-12,19H2,1-3H3,(H,20,23)(H,21,22)(H,24,25)(H,26,27)/t14-,15-/m0/s1
InChIKeyOZCMDPPWKRXLJQ-GJZGRUSLSA-N
XLogP1.63
TPSA158.82 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 51.63
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-[[hydroxy(pentyl)phosphoryl]methylamino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 11502378
(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
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
11-[[2-(dodecanoylamino)-4-methylpentanoyl]amino]undecanoic acid
CID 72758700
(2S)-4-methyl-2-(octanoylamino)pentanoic acid
CID 15021466
(2S)-4-methyl-2-(tetracosanoylamino)pentanoic acid
CID 171116901

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[[(2S)-1-[[hexyl(hydroxy)phosphoryl]methylamino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-amino-5-[[(2S)-1-[[hexyl(hydroxy)phosphoryl]methylamino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (CID 11690322) is (2S)-2-amino-5-[[(2S)-1-[[hexyl(hydroxy)phosphoryl]methylamino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-[[(2S)-1-[[hexyl(hydroxy)phosphoryl]methylamino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-amino-5-[[(2S)-1-[[hexyl(hydroxy)phosphoryl]methylamino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is CCCCCCP(=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-[[hexyl(hydroxy)phosphoryl]methylamino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is OZCMDPPWKRXLJQ-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H36N3O6P/c1-4-5-6-7-10-28(26,27)12-20-17(23)15(11-13(2)3)21-16(22)9-8-14(19)18(24)25/h13-15H,4-12,19H2,1-3H3,(H,20,23)(H,21,22)(H,24,25)(H,26,27)/t14-,15-/m0/s1.
What are the key properties of (2S)-2-amino-5-[[(2S)-1-[[hexyl(hydroxy)phosphoryl]methylamino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?
(2S)-2-amino-5-[[(2S)-1-[[hexyl(hydroxy)phosphoryl]methylamino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 421.48 g/mol, XLogP of 1.63, 15 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-[[hexyl(hydroxy)phosphoryl]methylamino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 11690322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).