(2S)-2-(iodoamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

C10H19IN2O4 — CID 163663176

IUPAC(2S)-2-(iodoamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCC(C)(C)OC(=O)NCCC[C@H](NI)C(=O)O
InChIInChI=1S/C10H19IN2O4/c1-10(2,3)17-9(16)12-6-4-5-7(13-11)8(14)15/h7,13H,4-6H2,1-3H3,(H,12,16)(H,14,15)/t7-/m0/s1
InChIKeyIWCXKEGKGVWVRW-ZETCQYMHSA-N
MW358.18 g/mol
LogP1.68
Rot. Bonds6

About (2S)-2-(iodoamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

(2S)-2-(iodoamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (PubChem CID 163663176) has the molecular formula C10H19IN2O4 and a molecular weight of 358.18 g/mol. Its IUPAC name is (2S)-2-(iodoamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-(iodoamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
PubChem CID163663176
Molecular FormulaC10H19IN2O4
Molecular Weight358.18 g/mol
Exact Mass358.04
IUPAC Name(2S)-2-(iodoamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCC(C)(C)OC(=O)NCCC[C@H](NI)C(=O)O
InChIInChI=1S/C10H19IN2O4/c1-10(2,3)17-9(16)12-6-4-5-7(13-11)8(14)15/h7,13H,4-6H2,1-3H3,(H,12,16)(H,14,15)/t7-/m0/s1
InChIKeyIWCXKEGKGVWVRW-ZETCQYMHSA-N
XLogP1.68
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.18
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

2-(tert-butylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 87355340
(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;hydrochloride
CID 141497187
tert-butyl N-[(4S)-4-methyl-5-oxohexyl]carbamate
CID 168910124
6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 58984404
(2S)-2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 86666530
(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
CID 166999411
(2S)-2-(benzylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 101104055
(2S)-2-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 10586563
(2S)-2-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 167971322
tert-butyl N-[(4S)-4-hydroxyhexyl]carbamate
CID 101456179
tert-butyl N-[(4S)-4,5-dihydroxypentyl]carbamate
CID 89422751
tert-butyl N-[3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 59367237

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(iodoamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The IUPAC name of (2S)-2-(iodoamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (CID 163663176) is (2S)-2-(iodoamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.
What is the SMILES notation for (2S)-2-(iodoamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The canonical SMILES for (2S)-2-(iodoamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is CC(C)(C)OC(=O)NCCC[C@H](NI)C(=O)O.
What is the InChIKey of (2S)-2-(iodoamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The InChIKey is IWCXKEGKGVWVRW-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H19IN2O4/c1-10(2,3)17-9(16)12-6-4-5-7(13-11)8(14)15/h7,13H,4-6H2,1-3H3,(H,12,16)(H,14,15)/t7-/m0/s1.
What are the key properties of (2S)-2-(iodoamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
(2S)-2-(iodoamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid has a molecular weight of 358.18 g/mol, XLogP of 1.68, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(iodoamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is sourced from PubChem (CID 163663176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).