(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pentylcarbamoylamino)propanoic acid

C14H27N3O5 — CID 59855908

IUPAC(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pentylcarbamoylamino)propanoic acid
SMILESCCCCCNC(=O)NC[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C14H27N3O5/c1-5-6-7-8-15-12(20)16-9-10(11(18)19)17-13(21)22-14(2,3)4/h10H,5-9H2,1-4H3,(H,17,21)(H,18,19)(H2,15,16,20)/t10-/m0/s1
InChIKeyLHMZMLRQUYYGPH-JTQLQIEISA-N
MW317.39 g/mol
LogP1.45
Rot. Bonds8

About (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pentylcarbamoylamino)propanoic acid

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pentylcarbamoylamino)propanoic acid (PubChem CID 59855908) has the molecular formula C14H27N3O5 and a molecular weight of 317.39 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pentylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pentylcarbamoylamino)propanoic acid
PubChem CID59855908
Molecular FormulaC14H27N3O5
Molecular Weight317.39 g/mol
Exact Mass317.20
IUPAC Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pentylcarbamoylamino)propanoic acid
SMILESCCCCCNC(=O)NC[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C14H27N3O5/c1-5-6-7-8-15-12(20)16-9-10(11(18)19)17-13(21)22-14(2,3)4/h10H,5-9H2,1-4H3,(H,17,21)(H,18,19)(H2,15,16,20)/t10-/m0/s1
InChIKeyLHMZMLRQUYYGPH-JTQLQIEISA-N
XLogP1.45
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 18631841
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(octadecanoylamino)propanoic acid
CID 175560019
(2S)-6-(hexadecanoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 51340377
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid
CID 25131811
(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;hydrochloride
CID 141497187
tert-butyl N-[(2S)-1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 135363955
tert-butyl N-pentylcarbamate;bis(pentane)
CID 171066640
(2S)-4-[[(2S)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 171378142
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylcarbamoylamino]propanoic acid
CID 138611833
(2S)-3-[(2-methylpropan-2-yl)oxyamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 139885589
6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 58984404
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamoylamino]propanoic acid
CID 138611797

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pentylcarbamoylamino)propanoic acid?
The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pentylcarbamoylamino)propanoic acid (CID 59855908) is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pentylcarbamoylamino)propanoic acid.
What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pentylcarbamoylamino)propanoic acid?
The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pentylcarbamoylamino)propanoic acid is CCCCCNC(=O)NC[C@H](NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pentylcarbamoylamino)propanoic acid?
The InChIKey is LHMZMLRQUYYGPH-JTQLQIEISA-N. The full InChI is InChI=1S/C14H27N3O5/c1-5-6-7-8-15-12(20)16-9-10(11(18)19)17-13(21)22-14(2,3)4/h10H,5-9H2,1-4H3,(H,17,21)(H,18,19)(H2,15,16,20)/t10-/m0/s1.
What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pentylcarbamoylamino)propanoic acid?
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pentylcarbamoylamino)propanoic acid has a molecular weight of 317.39 g/mol, XLogP of 1.45, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pentylcarbamoylamino)propanoic acid is sourced from PubChem (CID 59855908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).